4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid

C14H14O4 — CID 68717142

IUPAC4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid
SMILESCOCC#Cc1cccc2c1C(C)(C(=O)O)CO2
InChIInChI=1S/C14H14O4/c1-14(13(15)16)9-18-11-7-3-5-10(12(11)14)6-4-8-17-2/h3,5,7H,8-9H2,1-2H3,(H,15,16)
InChIKeyGSKJRELDJVEAMW-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.42
Rot. Bonds2

About 4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid

4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid (PubChem CID 68717142) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid
PubChem CID68717142
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid
SMILESCOCC#Cc1cccc2c1C(C)(C(=O)O)CO2
InChIInChI=1S/C14H14O4/c1-14(13(15)16)9-18-11-7-3-5-10(12(11)14)6-4-8-17-2/h3,5,7H,8-9H2,1-2H3,(H,15,16)
InChIKeyGSKJRELDJVEAMW-UHFFFAOYSA-N
XLogP1.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid?
The IUPAC name of 4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid (CID 68717142) is 4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid is COCC#Cc1cccc2c1C(C)(C(=O)O)CO2.
What is the InChIKey of 4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid?
The InChIKey is GSKJRELDJVEAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-14(13(15)16)9-18-11-7-3-5-10(12(11)14)6-4-8-17-2/h3,5,7H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid?
4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid has a molecular weight of 246.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyprop-1-ynyl)-3-methyl-2H-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 68717142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).